MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02425792

Type: Neutral
Formula: C₁₀H₁₀Cl₂N₄O

SMILES:

Clc1nc(Cl)nc2n(cnc12)C1OCCCC1

InChI:

InChI=1/C10H10Cl2N4O/c11-8-7-9(15-10(12)14-8)16(5-13-7)6-3-1-2-4-17-6/h5-6H,1-4H2/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.1614 kcal/mol

Physical Properties
Molecular Weight: 273.123 g/mol	logS: -4.52505	SlogP: 2.9277	Reactive groups: 1

Topological Properties
Globularity: 0.088733	Sterimol/B1: 2.26336	Sterimol/B2: 2.98757	Sterimol/B3: 3.5638
Sterimol/B4: 7.25307	Sterimol/L: 13.4801

Surface and Volume Properties
Accessible surface: 453.17	Positive charged surface: 243.975	Negative charged surface: 209.194	Volume: 223.375
Hydrophobic surface: 382.995	Hydrophilic surface: 70.175

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.